3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid

C15H14F3N3O5S2 — CID 118387142

IUPAC3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCOCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H14F3N3O5S2/c1-26-9-21(13-12(14(22)23)19-6-7-20-13)28(24,25)8-10-4-2-3-5-11(10)27-15(16,17)18/h2-7H,8-9H2,1H3,(H,22,23)
InChIKeyDSOISQKZKJUZGP-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.73
Rot. Bonds8

About 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid

3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (PubChem CID 118387142) has the molecular formula C15H14F3N3O5S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
PubChem CID118387142
Molecular FormulaC15H14F3N3O5S2
Molecular Weight437.42 g/mol
Exact Mass437.03
IUPAC Name3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCOCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H14F3N3O5S2/c1-26-9-21(13-12(14(22)23)19-6-7-20-13)28(24,25)8-10-4-2-3-5-11(10)27-15(16,17)18/h2-7H,8-9H2,1H3,(H,22,23)
InChIKeyDSOISQKZKJUZGP-UHFFFAOYSA-N
XLogP2.73
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-2,2-dioxo-3-[2-(trifluoromethylsulfanyl)phenyl]pyrazino[2,3-c]thiazin-4-ol
CID 59623729
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
CID 66639599
Ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639656
Methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639701
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639709
Methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639721
Methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639750
Methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639797
Methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 87086466
Methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 87086558

Frequently Asked Questions

What is the IUPAC name of 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (CID 118387142) is 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is COCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is DSOISQKZKJUZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S2/c1-26-9-21(13-12(14(22)23)19-6-7-20-13)28(24,25)8-10-4-2-3-5-11(10)27-15(16,17)18/h2-7H,8-9H2,1H3,(H,22,23).
What are the key properties of 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 437.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 118387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).